LIPID MAPS® Maintenance
Routine maintenance of the LIPID MAPS® web systems is scheduled for Friday 25th September, 2020.
LIPID MAPS® services will be 'at risk' all day. We apologise for any inconvenience this may cause.

Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0506AD03
Common NameForssman-like iGb4(d18:1/20:0)
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1485.8919 (neutral)    Calculate m/z:
FormulaC72H131N3O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
AbbrevHex(3)-HexNAc(2)-Cer 38:1;O2
PubChem CID44261862
InChIKeyLXQHLJFBIKRCMJ-UACRGVRNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C72H131N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(84)75-45(46(83)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-94-70-61(91)60(90)64(51(41-80)99-70)100-71-63(93)67(58(88)50(40-79)97-71)103-72-62(92)66(57(87)49(39-78)98-72)102-69-54(74-44(4)82)65(56(86)48(38-77)96-69)101-68-53(73-43(3)81)59(89)55(85)47(37-76)95-68/h33,35,45-51,53-72,76-80,83,85-93H,5-32,34,36-42H2,1-4H3,(H,73,81)(H,74,82)(H,75,84)/b35-33+/t45-,46+,47?,48?,49?,50?,51?,53?,54?,55-,56-,57-,58-,59+,60+,61?,62?,63?,64+,65+,66-,67-,68?,69-,70+,71-,72?/m0/s1
Click to highlight InChI
SMILES
[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(=O)C)C4NC(=O)C)C3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Click to highlight SMILES
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms103Rings5Aromatic Rings0Rotatable Bonds51
 van der Waals
Molecular Volume
1460.92Topological Polar
Surface Area
493.40Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP9.97Molar
Refractivity
387.15